FMO DATABASE

FMODB ID: G57K1

Calculation Name: 1CIQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CIQ

Chain ID: A

ChEMBL ID:

UniProt ID: P01053

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	37
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-136626.140977
FMO2-HF: Nuclear repulsion	122756.490064
FMO2-HF: Total energy	-13869.650913
FMO2-MP2: Total energy	-13911.489919

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-207.621	-187.806	15.405	-15.209	-20.01	-0.16

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.905

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	GLU	-1	-0.938	-0.941	2.905	-34.293	-29.324	-0.018	-2.501	-2.450	-0.003
4	A	5	TRP	0	-0.023	-0.044	2.183	-23.228	-20.467	11.520	-4.517	-9.763	-0.047
5	A	6	PRO	0	0.034	0.016	3.881	7.911	8.083	0.005	-0.013	-0.164	0.000
6	A	7	GLU	-1	-0.814	-0.912	2.373	-96.125	-90.496	1.043	-3.641	-3.031	-0.050
7	A	8	LEU	0	-0.037	-0.031	5.292	4.108	4.108	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.013	0.010	7.731	3.496	3.496	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.043	-0.026	10.986	0.394	0.394	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.852	0.949	9.578	29.949	29.949	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.010	0.004	12.792	0.231	0.231	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.094	0.035	12.827	-1.783	-1.783	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.861	-0.944	13.132	-20.679	-20.679	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.906	-0.958	11.225	-23.959	-23.959	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.023	0.014	8.800	-2.814	-2.814	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.871	0.938	8.753	16.810	16.810	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.941	0.965	10.205	21.747	21.747	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.001	0.003	4.650	0.277	0.350	-0.001	-0.002	-0.070	0.000
19	A	20	ILE	0	0.023	0.006	5.229	-3.770	-3.770	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.022	-0.008	6.176	-0.766	-0.766	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.076	-0.014	5.802	5.793	5.793	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.831	-0.914	2.188	-104.729	-98.936	2.856	-4.481	-4.168	-0.060
23	A	24	LYS	1	0.838	0.926	3.951	34.837	35.255	0.000	-0.054	-0.364	0.000
24	A	25	PRO	0	0.048	0.022	5.908	1.851	1.851	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.874	-0.939	7.572	-27.326	-27.326	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.064	-0.029	7.840	1.139	1.139	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.007	0.008	9.858	1.985	1.985	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.020	-0.016	9.690	-0.619	-0.619	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.006	0.004	12.717	1.741	1.741	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.014	-0.008	14.293	-1.164	-1.164	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.018	-0.017	16.507	1.270	1.270	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.005	0.010	17.838	-0.847	-0.847	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.080	0.028	17.535	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.012	-0.009	19.624	0.667	0.667	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.043	-0.020	20.566	0.864	0.864	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.020	-0.004	20.982	-0.576	-0.576	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.019	0.017	17.619	0.114	0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)